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Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases.
TDDFT is an extension of density-functional theory (DFT), and the conceptual and computational foundations are analogous – to show that the (time-dependent) wave function is equivalent to the (time-dependent) electronic density, and then to derive the effective potential of a fictitious non-interacting system which returns the same density as ...
The Strictly-Correlated-Electrons (SCE) density functional theory (SCE DFT) approach, originally proposed by Michael Seidl, [1] [2] is a formulation of density functional theory, alternative to the widely used Kohn-Sham DFT, especially aimed at the study of strongly-correlated systems.
The kinetic energy expression of Thomas–Fermi theory is also used as a component in more sophisticated density approximation to the kinetic energy within modern orbital-free density functional theory. Working independently, Thomas and Fermi used this statistical model in 1927 to approximate the distribution of electrons in an atom.
Print/export Download as PDF; ... Pages in category "Density functional theory" ... Orbital-free density functional theory; P. Pulay stress; R.
In physics and quantum chemistry, specifically density functional theory, the Kohn–Sham equation is the non-interacting Schrödinger equation (more clearly, Schrödinger-like equation) of a fictitious system (the "Kohn–Sham system") of non-interacting particles (typically electrons) that generate the same density as any given system of interacting particles.
In quantum mechanics, specifically time-dependent density functional theory, the Runge–Gross theorem (RG theorem) shows that for a many-body system evolving from a given initial wavefunction, there exists a one-to-one mapping between the potential (or potentials) in which the system evolves and the density (or densities) of the system.
The aim of the functional was to be very versatile and provide good computational performance and accuracy for energetic and structural problems in both chemistry and solid-state physics. MN12-SX: [29] Screened-exchange (SX) hybrid functional with 25% HF exchange in the short-range and 0% HF exchange in the long-range. MN12-L was intended to be ...